stearoyl-CoA (CHEBI:15541)

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CHEBI:15541 - stearoyl-CoA

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ChEBI Name	stearoyl-CoA

ChEBI ID	CHEBI:15541

Definition	A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:9256, CHEBI:15107, CHEBI:26754

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

ST9 - Ideal conformer

Mrv1927 06092115253D

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Mrv1927 06092115253D

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14 13 1 0 0 0 0

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22 26 1 0 0 0 0

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28 23 1 0 0 0 0

40 23 1 0 0 0 0

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43 27 2 0 0 0 0

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37 31 1 0 0 0 0

39 33 1 0 0 0 0

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34 35 1 0 0 0 0

59 35 2 0 0 0 0

53 35 1 0 0 0 0

35 56 1 0 0 0 0

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36112 1 0 0 0 0

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58 37 1 0 0 0 0

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44 39 1 0 0 0 0

40 39 1 0 0 0 0

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52 42 1 0 0 0 0

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66133 1 0 0 0 0

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67136 1 0 0 0 0

67137 1 0 0 0 0

M END): 23 ms

reading 137 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

137 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
3,4-Dihydroxymandelic acid (DHMA, DOMA) is a metabolite of norepinephrine.
Read full article at Wikipedia

Formula

C39H70N7O17P3S

Net Charge

Average Mass

1034.000

Monoisotopic Mass

1033.37618

InChI

InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1

InChIKey

SIARJEKBADXQJG-LFZQUHGESA-N

SMILES

CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562)	See: PubMed

Roles Classification
Chemical Role(s):	acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA )

Biological Role(s):	Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	stearoyl-CoA (CHEBI:15541) has functional parent octadecanoic acid (CHEBI:28842) stearoyl-CoA (CHEBI:15541) has role Escherichia coli metabolite (CHEBI:76971) stearoyl-CoA (CHEBI:15541) has role mouse metabolite (CHEBI:75771) stearoyl-CoA (CHEBI:15541) is a 11,12-saturated fatty acyl-CoA (CHEBI:85348) stearoyl-CoA (CHEBI:15541) is a long-chain fatty acyl-CoA (CHEBI:33184) stearoyl-CoA (CHEBI:15541) is a saturated fatty acyl-CoA (CHEBI:231546) stearoyl-CoA (CHEBI:15541) is conjugate acid of stearoyl-CoA(4−) (CHEBI:57394)

Incoming	stearoyl-CoA(4−) (CHEBI:57394) is conjugate base of stearoyl-CoA (CHEBI:15541)

IUPAC Name

3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)

Synonyms	Sources
C18:0-CoA	ChEBI
C18:0-coenzyme A	ChEBI
octadecanoyl-CoA	ChEBI
octadecanoyl-coenzyme A	ChEBI
S-stearoyl-CoA	ChEBI
S-stearoylcoenzyme A	ChemIDplus
Stearoyl-CoA	KEGG COMPOUND
stearoyl-coenzyme A	ChEBI
Stearyl coenzyme A	KEGG COMPOUND
Stearyl-CoA	KEGG COMPOUND

Manual Xrefs	Databases
84957	ChemSpider
C00412	KEGG COMPOUND
FDB022431	FooDB
HMDB0001114	HMDB
LMFA07050369	LIPID MAPS
ST9	PDBeChem
Stearoyl-CoA	Wikipedia
View more database links

Registry Numbers	Types	Sources
362-66-3	CAS Registry Number	KEGG COMPOUND
362-66-3	CAS Registry Number	ChemIDplus
8033851	Reaxys Registry Number	Reaxys

Citations	Types	Sources
24356978	PubMed citation	Europe PMC
26098317	PubMed citation	Europe PMC
26098370	PubMed citation	Europe PMC
31838050	PubMed citation	Europe PMC
32251275	PubMed citation	Europe PMC
32601219	PubMed citation	Europe PMC
33052678	PubMed citation	Europe PMC
33207603	PubMed citation	Europe PMC
33374300	PubMed citation	Europe PMC
6472736	PubMed citation	Europe PMC
7480063	PubMed citation	Europe PMC
9434139	PubMed citation	Europe PMC

Last Modified

07 June 2024

General Comment
2011-05-13	A long-chain fatty acyl-CoA thioester that acts as an intermediate metabolite in the biosynthesis of monounsaturated fatty acids.

CHEBI:15541 - stearoyl-CoA

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